4AJW
Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3KBeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-04-26 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.400, 220.470, 78.260 |
| Unit cell angles | 90.00, 113.87, 90.00 |
Refinement procedure
| Resolution | 71.570 - 2.800 |
| Rwork | 0.252 |
| R-free | 0.27700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wxf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.870 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER-TNT (2.9.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.600 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.070 | 0.470 |
| Number of reflections | 47547 | |
| <I/σ(I)> | 10.1 | 2.4 |
| Completeness [%] | 98.4 | 99.5 |
| Redundancy | 3.3 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 14-16% PEG 8000 28-32% ETHYLENE GLYCOL 100 MM CARBOXYLIC ACIDS 100 MM MES/IMIDAZOLE, PH 6.5 |
